Structure of PDB 3dsr Chain B Binding Site BS01

Receptor Information
>3dsr Chain B (length=425) Species: 2209 (Methanosarcina mazei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IAGPLIFVEKTEPVGYNEIVNIKMGDGTVRRGQVLDSSADIVVVQVFEGV
IFTGETLKLPASVDLLGRILSGSGEPRDGGPRIVPDQLLDINGAAMNPYA
RLPPKDFIQTGISTIDGTNTLVRGQKLPIFSASGLPHNEIALQIARQASV
PGSESAFAVVFAAMGITNEEAQYFMSDFEKTGALERAVVFLNLADDPAVE
RIVTPRMALTAAEYLAYEHGMHVLVILTDITNYAEALRQMGAARRGYPGY
MYTDLATLYERAGIVKGAKGSVTQIPILSMHPIPDLSGYITEGQIVVARE
LHRKGIYPPINVLPSLSRLMNSGIGAGKTREDHKAVSDQMYAGYAEGRDL
RGLVAIVGKEALSERDTKFLEFADLFEDKFVRQGRNENRTIEDTLEIGWQ
ILTHLPENQLGRIDNKYIQKYHPAH
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3dsr Chain A Residue 461 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dsr Structure of the nucleotide-binding subunit B of the energy producer A1A0 ATP synthase in complex with adenosine diphosphate
Resolution2.7 Å
Binding residue
(original residue number in PDB)		F149 I321 Q325 V327 P345
Binding residue
(residue number reindexed from 1)		F130 I290 Q294 V296 P314
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H156 I185 T186 R349
Catalytic site (residue number reindexed from 1) H137 I166 T167 R318
Enzyme Commision number 3.6.3.14: Transferred entry: 7.1.2.2.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0046933 proton-transporting ATP synthase activity, rotational mechanism
Biological Process
GO:0006754 ATP biosynthetic process
GO:0015986 proton motive force-driven ATP synthesis
GO:0042777 proton motive force-driven plasma membrane ATP synthesis
GO:0046034 ATP metabolic process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0033178 proton-transporting two-sector ATPase complex, catalytic domain

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3dsr, PDBe:3dsr, PDBj:3dsr
PDBsum3dsr
PubMed19020348
UniProtQ60187|VATB_METMA V-type ATP synthase beta chain (Gene Name=atpB)

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